MMsINC Database Search


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MMsINC code: MMs02488515

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C)c1c2c(CCCC2)c(O)cc1

InChI:

InChI=1/C12H14O3/c1-8(13)15-12-7-6-11(14)9-4-2-3-5-10(9)12/h6-7,14H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8811 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.62579	SlogP: 2.19624	Reactive groups: 0

Topological Properties
Globularity: 0.0878018	Sterimol/B1: 2.98729	Sterimol/B2: 3.27888	Sterimol/B3: 4.4079
Sterimol/B4: 5.7199	Sterimol/L: 11.218

Surface and Volume Properties
Accessible surface: 407.563	Positive charged surface: 269.901	Negative charged surface: 137.661	Volume: 202.25
Hydrophobic surface: 329.036	Hydrophilic surface: 78.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.